data_SXD # _chem_comp.id SXD _chem_comp.name "N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H31 N2 O9 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-02 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 470.475 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SXD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2KGE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal SXD O25 O25 O 0 1 N N N 4.689 -11.325 0.195 8.365 2.175 -1.265 O25 SXD 1 SXD P24 P24 P 0 1 N N N 5.088 -12.529 -0.649 7.059 2.557 -0.405 P24 SXD 2 SXD O26 O26 O 0 1 N N N 5.991 -13.405 0.214 7.350 3.889 0.451 O26 SXD 3 SXD O23 O23 O 0 1 N N N 5.616 -12.035 -2.016 5.919 2.797 -1.318 O23 SXD 4 SXD O27 O27 O 0 1 N N N 3.777 -13.314 -0.856 6.700 1.345 0.593 O27 SXD 5 SXD C28 C28 C 0 1 N N N 3.054 -13.701 0.360 6.291 0.055 0.135 C28 SXD 6 SXD C29 C29 C 0 1 N N N 1.924 -14.694 0.066 6.030 -0.854 1.338 C29 SXD 7 SXD C30 C30 C 0 1 N N N 1.391 -15.147 1.399 7.312 -0.989 2.163 C30 SXD 8 SXD C31 C31 C 0 1 N N N 0.815 -14.006 -0.742 4.926 -0.247 2.206 C31 SXD 9 SXD C32 C32 C 0 1 N N S 2.435 -15.962 -0.732 5.591 -2.235 0.848 C32 SXD 10 SXD O33 O33 O 0 1 N N N 1.344 -16.826 -1.049 6.670 -2.856 0.145 O33 SXD 11 SXD C34 C34 C 0 1 N N N 3.421 -16.833 0.063 4.409 -2.089 -0.075 C34 SXD 12 SXD O35 O35 O 0 1 N N N 3.191 -18.042 0.133 4.544 -2.268 -1.267 O35 SXD 13 SXD N36 N36 N 0 1 N N N 4.470 -16.272 0.637 3.201 -1.758 0.424 N36 SXD 14 SXD C37 C37 C 0 1 N N N 5.474 -17.015 1.415 2.030 -1.726 -0.454 C37 SXD 15 SXD C38 C38 C 0 1 N N N 6.836 -16.293 1.514 0.795 -1.324 0.357 C38 SXD 16 SXD C39 C39 C 0 1 N N N 7.544 -16.036 0.167 -0.410 -1.291 -0.547 C39 SXD 17 SXD O40 O40 O 0 1 N N N 8.760 -15.778 0.117 -0.294 -1.561 -1.723 O40 SXD 18 SXD N41 N41 N 0 1 N N N 6.770 -16.112 -0.907 -1.617 -0.960 -0.048 N41 SXD 19 SXD C42 C42 C 0 1 N N N 7.217 -15.910 -2.274 -2.789 -0.928 -0.926 C42 SXD 20 SXD C43 C43 C 0 1 N N N 6.080 -15.473 -3.186 -4.023 -0.526 -0.115 C43 SXD 21 SXD S1 S1 S 0 1 N N N 6.528 -15.499 -4.934 -5.475 -0.486 -1.203 S1 SXD 22 SXD C1 C1 C 0 1 N N N 4.976 -14.950 -5.717 -6.813 0.001 -0.080 C1 SXD 23 SXD C2 C2 C 0 1 N N N 3.759 -15.847 -5.439 -8.128 0.081 -0.858 C2 SXD 24 SXD C3 C3 C 0 1 N N N 3.908 -17.273 -5.975 -9.240 0.486 0.075 C3 SXD 25 SXD O3 O3 O 0 1 N N N 4.759 -18.054 -5.490 -9.005 0.689 1.242 O3 SXD 26 SXD C4 C4 C 0 1 N N N 3.041 -17.715 -7.147 -10.645 0.637 -0.448 C4 SXD 27 SXD C5 C5 C 0 1 N N N 1.610 -18.115 -6.798 -11.559 1.046 0.679 C5 SXD 28 SXD O5 O5 O 0 1 N N N 1.287 -19.319 -6.696 -11.115 1.199 1.791 O5 SXD 29 SXD C6 C6 C 0 1 N N N 0.578 -17.021 -6.637 -13.027 1.264 0.417 C6 SXD 30 SXD H28 H28 H 0 1 N N N 2.607 -12.794 0.793 5.377 0.151 -0.452 H28 SXD 31 SXD H28A H28A H 0 0 N N N 3.764 -14.172 1.056 7.077 -0.377 -0.484 H28A SXD 32 SXD H30 H30 H 0 1 N N N 2.224 -15.257 2.109 7.113 -1.593 3.047 H30 SXD 33 SXD H30A H30A H 0 0 N N N 0.880 -16.114 1.280 8.083 -1.469 1.560 H30A SXD 34 SXD H30B H30B H 0 0 N N N 0.679 -14.401 1.782 7.653 0.001 2.468 H30B SXD 35 SXD H31 H31 H 0 1 N N N -0.061 -13.841 -0.097 5.287 0.677 2.659 H31 SXD 36 SXD H31A H31A H 0 0 N N N 0.530 -14.645 -1.591 4.054 -0.033 1.589 H31A SXD 37 SXD H31B H31B H 0 0 N N N 1.181 -13.039 -1.117 4.652 -0.952 2.991 H31B SXD 38 SXD H32 H32 H 0 1 N N N 2.932 -15.549 -1.622 5.312 -2.852 1.702 H32 SXD 39 SXD HO33 HO33 H 0 0 N N N 0.852 -17.018 -0.259 6.971 -2.361 -0.629 HO33 SXD 40 SXD HN36 HN36 H 0 0 N N N 4.589 -15.284 0.537 3.109 -1.542 1.365 HN36 SXD 41 SXD H37 H37 H 0 1 N N N 5.648 -17.969 0.895 2.193 -1.000 -1.251 H37 SXD 42 SXD H37A H37A H 0 0 N N N 5.084 -17.152 2.434 1.873 -2.713 -0.888 H37A SXD 43 SXD H38 H38 H 0 1 N N N 6.661 -15.317 1.989 0.632 -2.050 1.153 H38 SXD 44 SXD H38A H38A H 0 0 N N N 7.497 -16.959 2.087 0.952 -0.337 0.791 H38A SXD 45 SXD HN41 HN41 H 0 0 N N N 5.803 -16.325 -0.765 -1.711 -0.744 0.893 HN41 SXD 46 SXD H42 H42 H 0 1 N N N 7.608 -16.867 -2.650 -2.626 -0.202 -1.723 H42 SXD 47 SXD H42A H42A H 0 0 N N N 7.992 -15.129 -2.279 -2.945 -1.915 -1.360 H42A SXD 48 SXD H43 H43 H 0 1 N N N 5.827 -14.435 -2.925 -4.187 -1.252 0.681 H43 SXD 49 SXD H43A H43A H 0 0 N N N 5.233 -16.159 -3.036 -3.867 0.461 0.319 H43A SXD 50 SXD H1 H1 H 0 1 N N N 4.745 -13.945 -5.334 -6.906 -0.738 0.716 H1 SXD 51 SXD H1A H1A H 0 1 N N N 5.146 -14.983 -6.803 -6.587 0.975 0.354 H1A SXD 52 SXD H2 H2 H 0 1 N N N 3.620 -15.905 -4.349 -8.035 0.820 -1.654 H2 SXD 53 SXD H2A H2A H 0 1 N N N 2.900 -15.395 -5.957 -8.354 -0.893 -1.291 H2A SXD 54 SXD H4 H4 H 0 1 N N N 3.518 -18.619 -7.553 -10.663 1.401 -1.225 H4 SXD 55 SXD H4A H4A H 0 1 N N N 2.985 -16.873 -7.852 -10.982 -0.313 -0.863 H4A SXD 56 SXD H6 H6 H 0 1 N N N 0.985 -16.074 -7.022 -13.151 2.055 -0.323 H6 SXD 57 SXD H6A H6A H 0 1 N N N -0.329 -17.287 -7.200 -13.470 0.342 0.040 H6A SXD 58 SXD H6B H6B H 0 1 N N N 0.327 -16.906 -5.572 -13.523 1.552 1.344 H6B SXD 59 SXD HO25 HO25 H 0 0 N N N 4.606 -11.588 1.104 9.152 2.004 -0.730 HO25 SXD 60 SXD HO26 HO26 H 0 0 N N N 6.797 -13.587 -0.254 7.573 4.661 -0.086 HO26 SXD 61 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SXD P24 O25 SING N N 1 SXD O25 HO25 SING N N 2 SXD O23 P24 DOUB N N 3 SXD O27 P24 SING N N 4 SXD P24 O26 SING N N 5 SXD O26 HO26 SING N N 6 SXD O27 C28 SING N N 7 SXD C29 C28 SING N N 8 SXD C28 H28A SING N N 9 SXD C28 H28 SING N N 10 SXD C31 C29 SING N N 11 SXD C32 C29 SING N N 12 SXD C29 C30 SING N N 13 SXD H30 C30 SING N N 14 SXD C30 H30B SING N N 15 SXD C30 H30A SING N N 16 SXD H31 C31 SING N N 17 SXD H31B C31 SING N N 18 SXD C31 H31A SING N N 19 SXD H32 C32 SING N N 20 SXD O33 C32 SING N N 21 SXD C32 C34 SING N N 22 SXD O33 HO33 SING N N 23 SXD C34 O35 DOUB N N 24 SXD C34 N36 SING N N 25 SXD HN36 N36 SING N N 26 SXD N36 C37 SING N N 27 SXD H37A C37 SING N N 28 SXD C37 C38 SING N N 29 SXD C37 H37 SING N N 30 SXD C39 C38 SING N N 31 SXD C38 H38 SING N N 32 SXD C38 H38A SING N N 33 SXD N41 C39 SING N N 34 SXD O40 C39 DOUB N N 35 SXD C42 N41 SING N N 36 SXD N41 HN41 SING N N 37 SXD C43 C42 SING N N 38 SXD H42A C42 SING N N 39 SXD H42 C42 SING N N 40 SXD S1 C43 SING N N 41 SXD C43 H43A SING N N 42 SXD C43 H43 SING N N 43 SXD C1 S1 SING N N 44 SXD H1 C1 SING N N 45 SXD C1 C2 SING N N 46 SXD C1 H1A SING N N 47 SXD C3 C2 SING N N 48 SXD H2 C2 SING N N 49 SXD C2 H2A SING N N 50 SXD C4 C3 SING N N 51 SXD C3 O3 DOUB N N 52 SXD H4A C4 SING N N 53 SXD H4 C4 SING N N 54 SXD C4 C5 SING N N 55 SXD C5 O5 DOUB N N 56 SXD C5 C6 SING N N 57 SXD H6B C6 SING N N 58 SXD H6 C6 SING N N 59 SXD C6 H6A SING N N 60 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SXD SMILES ACDLabs 10.04 "O=C(NCCSCCC(=O)CC(=O)C)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O" SXD SMILES_CANONICAL CACTVS 3.341 "CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O" SXD SMILES CACTVS 3.341 "CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" SXD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O" SXD SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)CC(=O)CCSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" SXD InChI InChI 1.03 "InChI=1S/C17H31N2O9PS/c1-12(20)10-13(21)5-8-30-9-7-18-14(22)4-6-19-16(24)15(23)17(2,3)11-28-29(25,26)27/h15,23H,4-11H2,1-3H3,(H,18,22)(H,19,24)(H2,25,26,27)/t15-/m1/s1" SXD InChIKey InChI 1.03 SGRFVRXXQNAKSR-OAHLLOKOSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier SXD "SYSTEMATIC NAME" ACDLabs 10.04 "N-{2-[(3,5-dioxohexyl)sulfanyl]ethyl}-N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" SXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3S)-4-[[3-[2-(3,5-dioxohexylsulfanyl)ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SXD "Create component" 2009-04-02 RCSB SXD "Modify descriptor" 2011-06-04 RCSB #